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78570-35-1

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Basic Information
CAS No.: 78570-35-1
Name: 4'-(METHYLTHIO)-2,2':6',2''-TERPYRIDINE
Article Data: 7
Molecular Structure:
Molecular Structure of 78570-35-1 (4'-(METHYLTHIO)-2,2':6',2''-TERPYRIDINE)
Formula: C16H13N3S
Molecular Weight: 279.365
Synonyms: NSC 676944;4'-Methylthio-2,2':6',2''-terpyridyl;4'-Methylthio-2,2':6',2''-terpyridine;
Density: 1.27 g/cm3
Boiling Point: 460.4 °C at 760 mmHg
Flash Point: 232.2 °C
PSA: 63.97000
LogP: 3.92750
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Specification

The 2,2':6',2''-Terpyridine,4'-(methylthio)-, with the CAS registry number 78570-35-1, is also known as 4'-(Methylsulfanyl)-2,2':6',2''-terpyridin. This chemical's molecular formula is C16H13N3S and molecular weight is 279.3595. Its systematic name is called 4'-(methylsulfanyl)-2,2':6',2''-terpyridine.

Physical properties of 2,2':6',2''-Terpyridine,4'-(methylthio)-: (1)ACD/LogP: 2.78; (2)ACD/LogD (pH 5.5): 2.73; (3)ACD/LogD (pH 7.4): 2.77; (4)ACD/BCF (pH 5.5): 67.83; (5)ACD/BCF (pH 7.4): 75.53; (6)ACD/KOC (pH 5.5): 690.4; (7)ACD/KOC (pH 7.4): 768.77; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.676; (11)Molar Refractivity: 82.19 cm3; (12)Molar Volume: 218.4 cm3; (13)Surface Tension: 67.7 dyne/cm; (14)Density: 1.27 g/cm3; (15)Flash Point: 232.2 °C; (16)Enthalpy of Vaporization: 69.34 kJ/mol; (17)Boiling Point: 460.4 °C at 760 mmHg; (18)Vapour Pressure: 3.21E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CSc1cc(nc(c1)c2ccccn2)c3ccccn3
(2)InChI: InChI=1/C16H13N3S/c1-20-12-10-15(13-6-2-4-8-17-13)19-16(11-12)14-7-3-5-9-18-14/h2-11H,1H3
(3)InChIKey: QKGHDDGIUNCPCQ-UHFFFAOYAQ